Kinoprene_CONF38_gas

Title:	Kinoprene_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350379
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF38_gas
O	3.613364	-1.879511	1.352274
O	3.233568	-1.860763	-0.850557
C	-4.395913	-0.247137	0.164530
C	-3.855414	1.172304	0.368677
C	-2.707675	1.588930	-0.545303
C	-2.324577	3.053395	-0.370089
C	-1.200944	3.532088	-1.291679
C	-3.471449	-1.346217	0.712982
C	-5.770928	-0.381121	0.813711
C	-1.011213	5.039540	-1.157871
C	0.113938	2.805697	-1.024157
C	-2.164622	-1.490267	0.009961
C	-0.974956	-1.551143	0.613949
C	0.312336	-1.679122	-0.062685
C	0.306819	-1.740986	-1.558226
C	1.412170	-1.717690	0.715904
C	2.807138	-1.822236	0.273348
C	5.007323	-1.956234	1.102540
C	5.582784	-0.663782	0.754694
C	6.082788	0.393242	0.490030
H	-4.515688	-0.414801	-0.913739
H	-4.682445	1.875031	0.219233
H	-3.553847	1.292633	1.416007
H	-1.838575	0.958460	-0.358467
H	-2.994833	1.414557	-1.588836
H	-2.030881	3.232030	0.671466
H	-3.210901	3.674719	-0.541080
H	-1.502450	3.321222	-2.325215
H	-4.004297	-2.301068	0.624483
H	-3.309101	-1.188072	1.783945
H	-5.714907	-0.204123	1.890138
H	-6.476035	0.340488	0.399874
H	-6.191802	-1.376740	0.665265
H	-0.711247	5.306905	-0.141927
H	-1.931708	5.580976	-1.382433
H	-0.238597	5.407002	-1.834927
H	0.039547	1.729997	-1.186046
H	0.906969	3.173552	-1.676740
H	0.440771	2.959051	0.007095
H	-2.220453	-1.559587	-1.072926
H	-0.940081	-1.478378	1.697268
H	-0.295335	-2.585774	-1.897505
H	1.299741	-1.836574	-1.978833
H	-0.153380	-0.839061	-1.967804
H	1.278273	-1.665006	1.789855
H	5.230021	-2.683344	0.317953
H	5.449005	-2.316822	2.032091
H	6.512314	1.333938	0.243708

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.348096
O1	C18	1.418230
O2	C17	1.202701
C3	C4	1.532523
C3	H21	1.097780
C3	C8	1.537339
C3	C9	1.526451
C4	C5	1.525202
C4	H22	1.095509
C4	H23	1.096504
C5	C6	1.523851
C5	H25	1.096279
C5	H24	1.089833
C6	H27	1.095834
C6	H26	1.096816
C6	C7	1.530041
C7	H28	1.097072
C7	C10	1.525226
C7	C11	1.525820
C8	H29	1.097041
C8	H30	1.094682
C8	C12	1.490901
C9	H31	1.092319
C9	H33	1.091068
C9	H32	1.090485
C10	H35	1.091280
C10	H34	1.092523
C10	H36	1.091040
C11	H37	1.090354
C11	H38	1.090908
C11	H39	1.092620
C12	C13	1.335594
C12	H40	1.086539
C13	H41	1.086320
C13	C14	1.459909
C14	C15	1.496830
C14	C16	1.348081
C15	H42	1.091497
C15	H43	1.082562
C15	H44	1.092248
C16	H45	1.083547
C16	C17	1.467216
C18	H47	1.090492
C18	H46	1.092639
C18	C19	1.456909
C19	C20	1.198896
C20	H48	1.063050

Total SCF energy

	Value	Units
Total Energy	-853.22852423	Eh
Nuclear Repulsion	1496.43393529	Eh
Electronic Energy	-2349.66245952	Eh
One Electron Energy	-4127.03073247	Eh
Two Electron Energy	1777.36827295	Eh
Potential Energy	-1702.41692501	Eh
Kinetic Energy	849.18840078	Eh
Virial Ratio	2.00475763
Dispersion correction	-0.020295181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.95877	32.09733	-0.86144
y	20.03715	-20.03795	-0.00080
z	-5.07048	5.39527	0.32479
μ [Debye]			2.34007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22852423	Eh
Final Single Point Energy	-853.24881941
Nuclear Repulsion	1496.43393529	Eh
Dispersion correction	-0.020295181	Eh

Report data

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